Towards an understanding of the absorption and emission spectra of rhenium(I) tricarbonyl polypyridine complexes containing NO2 group: A density functional theory study

2012 ◽  
Vol 997 ◽  
pp. 49-54 ◽  
Author(s):  
Feng Zhao ◽  
Wen-qu Liu ◽  
Hong-ying Xia ◽  
Yi-bo Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Group A ◽  
Polypyridine Complexes

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives

2011 ◽  
Vol 233-235 ◽  
pp. 1878-1883 ◽  
Author(s):  
Li Zhi Wang ◽  
Run Zhou Su ◽  
Shuo Qi ◽  
Wei Yu Gong ◽  
Tai Min Cheng
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Visible Region ◽  
Emission Spectra ◽  
Electron Transition ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
The Density Functional Theory ◽  
Substituted Effect

The density functional theory (DFT) is used to compute the ground-state geometries of naphthoquinone derivatives, and lowest singlet excited-state geometries of them have been investigated by the singles configuration interaction (CIS) method. The absorption and emission spectra are calculated by time-dependent DFT (TDDFT) on the basis of the ground- and excited-state geometries, respectively. Our calculations are in good agreement with the available experimental results. The calculated results show that with the introduction of hydroxyl the red-shift was found in the absorption and emission, and the range of spectra reach the visible region. Furthermore, in the absorptions electron transition type was identified from the point-view of molecular orbitals. Study of the effect of hydroxyl and site on spectra can provide the helpful information on further designing molecular devices.

UV/Vis Absorption, Emission Spectra and Two-Photo Absorption Cross Sections of 4-Dihydroquinolinone Derivatives

2011 ◽  
Vol 233-235 ◽  
pp. 2748-2754
Author(s):  
Qi Qi ◽  
Yong Quan Ha ◽  
Hai Qing Xu ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Cross Sections ◽  
Density Functional ◽  
Emission Spectra ◽  
Photon Absorption ◽  
Absorption Cross ◽  
Functional Theory ◽  
Model Calculations ◽  
Absorption And Emission

A series of 4-dihydroquinolinone derivatives were fully optimized by density functional theory (DFT), Hartree-Fock (HF) and Configuration Interaction Singlet (CIS) approaches. Absorption spectra, emission spectra and two-photon absorption cross sections were calculated by using time-dependent density functional theory and few-state model. Calculations were performed in the presence of solvent by using Conductor polarizable continuum model (CPCM). The molecular geometries, absorption spectra, emission spectra were in good agreement well with those experiment values. The absorption and emission peak red-shifted as a result of the extension of the conjugated structures. The introduction of heteroatoms such as F, Cl and Br gave rise to intramolecular transfer and the blueshift of the absorption and the emission spectra. The introduction of O or S atoms in two sides of molecules propelled the redshift of the absorption and emission maximum.

scholarly journals Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5361
Author(s):  
Alexander E. Pogonin ◽  
Artyom Y. Shagurin ◽  
Maria A. Savenkova ◽  
Felix Yu. Telegin ◽  
Yuriy S. Marfin ◽  
...  
Keyword(s):  
Density Functional ◽  
Quantum Chemical Study ◽  
Emission Spectra ◽  
Chemical Study ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Nir Dyes ◽  
Vibronic Couplings ◽  
Molecular And Electronic Structure

A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.

scholarly journals Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule

2021 ◽  
Vol 27 (9) ◽  
Author(s):  
Mahmoud A. S. Sakr ◽  
Sayed A. Abdel Gawad ◽  
Samy A. El-Daly ◽  
Maram T. H. Abou Kana ◽  
El-Zeiny M. Ebeid
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Sol Gel ◽  
Emission Spectra ◽  
Basis Sets ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Parameters ◽  
Copolymer Matrices

AbstractThis manuscript includes some photophysical parameters and some optical properties such as absorption and emission spectra of the (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) by applying sol–gel and copolymer matrices. The BDP molecular structure is incorporated in sol–gel matrix and copolymer of methyl methacrylate (MMA) and 2-hydroxyethyl methacrylate (HEMA). In case of sol–gel matrix, the BDP molecular structure has higher quantum yield in addition to photostability maxima. The laser behavior of this molecular structure containing sol–gel matrix is good senior compared to copolymer one via using diode laser (450 nm) as pumping laser of power 160 mW. Also, the fluorescence profile of the BDP molecular structure is sensitized via using cadmium sulfide (CdS) quantum dots (QDs) by applying sol–gel host. The optimized structure of the BDP molecule is obtained via applying B3LYP/6-31G(d) level of theory. The electronic absorption and emission spectra of the BDP molecular structure in ethanol solvent were calculated using time-dependent density functional theory (TDDFT) at CAM-B3LYP/6-31G +  + (d, p) level. The obtained theoretical results were compared to experimental ones.

scholarly journals Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

2018 ◽  
Vol 20 (21) ◽  
pp. 14537-14544 ◽  
Author(s):  
Flip de Jong ◽  
Milica Feldt ◽  
Jonas Feldt ◽  
Jeremy N. Harvey
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
P Absorption ◽  
Dependent Density

Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach.

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